The Journal of Chemical Physics
Articles in this Issue
Quadruple bonding between carbon and transition metal in the global minimum geometry of CM(BO)(CO)2− (M = Ru, Os)
Prompted by the previous report of BFe(CO)3− possessing a B≣Fe quadruple bond, the detailed potential energy surface exploration for the BMC3O3− (M = Fe, Ru, Os) formulation reveals that the most stab...
Performance of GESC and LRESC models for heavy-atom nuclear magnetic shieldings
Some models have been developed recently to calculate and analyze the electronic origin of the nuclear magnetic shielding tensor. We present here the most recent results of calculations performed with...
Multimode vibrational activation and energy transfer in single-molecule CO hopping on Pd(111)
We report a vibrationally induced single-molecule hopping of carbon monoxide (CO) on Pd(111) by action spectroscopy with a scanning tunneling microscope (STM-AS). The observed hopping yields reveal vi...
Exploring nonlinear ion dynamics in polymer electrolytes from the perspective of hopping models
Nonlinear ion transport in polymer electrolytes provides key information about the underlying energy landscape and transport mechanisms. Molecular dynamics simulations are employed to investigate the...
Artificial thermalization in ring-polymer molecular dynamics: The breakdown of RPMD for gas-phase reactions with pre-reactive complexes and how to fix it
Ring-polymer molecular dynamics (RPMD) has become a popular method for describing chemical reactions due to its ability to simultaneously capture tunneling, zero-point energy, anharmonicity, and recro...
Solid-angle nearest-neighbor method for size-disperse systems of spheres
Identifying nearest neighbors accurately is essential in particle-based simulations, from analyzing local structure to detecting phase transitions. While parameter-free methods, such as Voronoi tessel...
Phase behavior of a machine-learning potential trained on stress–strain curves: The case of superionic water ice
We analyze the transferability of a Deep Potential Machine Learning (DP-ML) model trained to reproduce stress–strain curves of high-temperature/high-pressure crystalline phases of water, determining t...
Repetitive proteins that undergo large conformational changes evade structural prediction algorithms
Protein structure prediction algorithms, such as AlphaFold, have accelerated protein design and advanced the understanding of the relationship between amino acid sequence and protein structure. Howeve...
Quantum hierarchical Fokker–Planck equations with U(1) gauge fields [U(1)-QHFPE]: A computational framework for Aharonov–Bohm effects
We present a software package that solves the quantum Fokker–Planck equation with gauge fields, formulated within the hierarchical equations of motion framework [U(1)-QHFPE]. The framework rigorously...
Calculating excitonic interactions using transition currents with application to PTCDA
We consider assemblies of molecules where the electronic wavefunctions of different molecules do not overlap. Typically, the interaction Hamiltonian between two molecules is then described by their Co...
Revisiting the access conductance of a nanopore in a charged membrane
Electric-field-driven electrolyte transport through nanoporous membranes is important for applications including osmotic power generation, sensing, and iontronics. We derive an analytical equation in...
pH-dependent orientation of pyruvic acid and interfacial water at the air–water interface: Insights from sum-frequency generation spectroscopy and molecular dynamics
The molecular orientation and interfacial behavior of pyruvic acid at the air–water interface were investigated as a function of pH using phase-sensitive sum-frequency generation (SFG) spectroscopy co...
Analytical analysis of the conformational and rheological properties of flexible active polar linear polymers under shear flow
The conformational and rheological properties of active polar linear polymers under linear shear flow are studied analytically. We describe a discrete active polar linear polymer as an inextensible fl...
An anomalous high-pressure phase and decompression-induced amorphization in dinitrotoluene
We investigate the high-pressure behavior of 2,4-dinitrotoluene (2,4-DNT), an energetic molecular solid, using in situ Raman spectroscopy (up to ∼19 GPa) and synchrotron x-ray diffraction (up to ∼12.3...
Rotational relaxation of SH+ by collisions with He
The first two-dimensional potential energy surface for the interaction between He and SH+(3Σ−) has been calculated using CCSD(T)/aug-cc-pVXZ(X = T,Q,5) supplemented by a three-term extrapolation schem...
Semiclassical analytic theory of multi-channel electronic energy transfer in nonadiabatic atomic collisions
The semiclassical theory of nonadiabatic energy transfer [Adamovich and Rich, J. Chem. Phys. 160, 194101 (2024)] is extended to include multi-channel electronic excitation and quenching in three-dimen...
Static and dynamic properties of a binary, symmetric mixture of ultrasoft particles in the vicinity of criticality
We investigate the static and the dynamic properties of a binary, equimolar, size-symmetric mixture of ultrasoft particles in the vicinity of the critical point of the system. Based on the generalized...
Non-equilibrium Trajectory Sampling (NETS) method for generating free-energy landscapes and steady-state distributions
This study presents a novel method for constructing free-energy profiles and steady-state distributions from either equilibrium or non-equilibrium trajectories along a defined reaction coordinate. The...
A semi-focused multi-state variant of the mapping approach to surface hopping
The mapping approach to surface hopping (MASH) is one of the most promising methods for simulating nonadiabatic dynamics in molecular systems, in a mixed quantum/classical framework. In its original f...
Fourier-transform infrared spectroscopy of hydrogen fluoride dimers in solid parahydrogen
We investigate the Fourier-transform infrared spectra of hydrogen fluoride dimers in solid parahydrogen, the detailed analysis of which has remained unexplored. We propose a plausible analysis based o...
Relativistic Fock-space multireference coupled cluster theory with full iterative triples for the one-, two-, and three-hole sectors
The relativistic Fock-space coupled cluster method with full iterative inclusion of connected triple excitations (FS-CCSDT) for the 1h0p, 2h0p, and 3h0p Fock space sectors was presented and implemente...
How accurate are DFT forces? Unexpectedly large uncertainties in molecular datasets
Training of general-purpose machine learning interatomic potentials (MLIPs) relies on large datasets with properties usually computed with density functional theory (DFT). A prerequisite for accurate...
Electron transfer controlled by hydrogen bond donor/acceptor exchange in [H2O]6−
We present results from Path Integral Molecular Dynamics simulations that describe the characteristics of the exchange between the hydrogen-bond donor/acceptor roles of two key water molecules in the...
Visualization of hydrogen isotope exchange in single molecule by tip-enhanced Raman images
Intramolecular hydrogen isotope exchange (HIE) plays a pivotal role in regulating molecular photoelectric properties, reaction pathways, and kinetic control. However, due to intrinsic limitations of c...
Surface hopping with nuclear quantum effects through path-integral coarse graining
Incorporating nuclear quantum effects (NQEs), such as tunneling and zero-point energy, in nonadiabatic dynamics is of fundamental importance. We propose a simple and robust scheme based on introducing...